1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol

C19H22N8OS — CID 135129094

About 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol

1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 135129094) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol
• PubChem CID: 135129094
• Molecular Formula: C19H22N8OS
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol
• SMILES: Cc1cc(Nc2nc(NC3CC(C)(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/C19H22N8OS/c1-11-6-15(29-25-11)23-18-22-14-4-5-27(13-9-20-26(3)10-13)16(14)17(24-18)21-12-7-19(2,28)8-12/h4-6,9-10,12,28H,7-8H2,1-3H3,(H2,21,22,23,24)
• InChIKey: CYNKCOZRDAIZHH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 105.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The IUPAC name of 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 135129094) is 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol.

What is the SMILES notation for 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The canonical SMILES for 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol is Cc1cc(Nc2nc(NC3CC(C)(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

What is the InChIKey of 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The InChIKey is CYNKCOZRDAIZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8OS/c1-11-6-15(29-25-11)23-18-22-14-4-5-27(13-9-20-26(3)10-13)16(14)17(24-18)21-12-7-19(2,28)8-12/h4-6,9-10,12,28H,7-8H2,1-3H3,(H2,21,22,23,24).

What are the key properties of 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 410.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 135129094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).